SCHEMBL452004

SCHEMBL452004

CC(C)Cc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)no2)cc1

nearest known ligand 0.50

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ESR2 Q92731 1/20 0.50
S1PR1 P21453 15/20 0.47
S1PR4 O95977 9/20 0.47
S1PR5 Q9H228 9/20 0.47
S1PR3 Q99500 8/20 0.47
NR1H2 P55055 1/20 0.45
KCNH2 Q12809 1/20 0.43
USP30 Q70CQ3 1/20 0.42
GPR119 Q8TDV5 1/20 0.42
HDAC4 P56524 1/20 0.41

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL15970838 0.81 ESR2 (0.46) ESR2S1PR1S1PR3NR1H2KCNH2
SCHEMBL25574615 0.80 ESR2 (0.58) ESR2NR1H2USP30GPR119HDAC4
SCHEMBL19746839 0.80 HDAC4 (0.64) ESR2NR1H2HDAC4
SCHEMBL15971020 0.79 NR1H2 (0.47) ESR2S1PR1S1PR3NR1H2KCNH2
SCHEMBL2123001 0.78 S1PR1 (0.64) ESR2S1PR1S1PR5S1PR3KCNH2
SCHEMBL4750138 0.77 S1PR1 (0.56) ESR2S1PR1S1PR3USP30HDAC4
Trifluoroacetic Acid SCHEMBL1870072 0.77 S1PR1 (0.61) S1PR1S1PR4S1PR5S1PR3
SCHEMBL13765620 0.77 S1PR1 (0.49) ESR2S1PR1S1PR3NR1H2KCNH2
SCHEMBL2989163 0.77 S1PR1 (0.60) S1PR1S1PR3KCNH2
SCHEMBL4565400 0.76 GPR119 (0.59) ESR2NR1H2GPR119HDAC4

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8653305-B2 Compound having S1P receptor binding potency and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-02-18 US disclosed
US-20120064060-A1 COMPOUND HAVING S1P RECEPTOR BINDING POTENCY AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2012-03-15 US disclosed
US-8039674-B2 Amino-substituted cyclic compound for EDG-1(endothelial differentiation gene) and/or EDG-6-mediated diseases; transplant rejection, autoimmune diseases, allergies, asthma, multiple organ failure, ischemia, reperfusion injury, lung or liver fibrosis; antitumor agents ONO PHARMACEUTICAL CO., LTD. (JP) 2011-10-18 US disclosed
US-20080207584-A1 Compound Having S1P Receptor Binding Potency and Use Thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2008-08-28 US disclosed
EP-1760071-A1 COMPOUND HAVING S1P RECEPTOR BINDING POTENCY AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2007-03-07 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120064060-A1 COMPOUND HAVING S1P RECEPTOR BINDING POTENCY AND USE THEREOF S1PR1, S1PR3, EDNRA ESR2 355/4885S1PR1 1/4885S1PR4 6/4885
US-20080207584-A1 Compound Having S1P Receptor Binding Potency and Use Thereof S1PR1, EDNRA, S1PR3 ESR2 376/4885S1PR1 1/4885S1PR4 6/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.